Table 2 Lattice constant and elastic properties of ThO\({}_{2}\) obtained by DFTs, BPNNs, emprical potentials, and experiments (Exp.).
DFT | BPNN | Empirical potential | Exp. | ||||||
|---|---|---|---|---|---|---|---|---|---|
LDA | PBEsol | SCAN | LDA | PBEsol | SCAN | BD08 | CRG | ||
Lattice constant (Ã…) | 5.529 | 5.576 | 5.598 | 5.531 (0.04) | 5.565 (0.20) | 5.610 (0.21) | 5.600 | 5.580 | 5.59225 |
\(C_{11}\) (GPa) | 385.6 | 373.0 | 378.9 | 374.0 (3.01) | 370.8 (0.59) | 348.7 (7.97) | 367 | 352.3 | 367.053 |
\(C_{12}\) (GPa) | 130.2 | 120.7 | 118.2 | 142.2 (9.22) | 122.7 (1.66) | 124.2 (5.08) | 106 | 113.4 | 106.053 |
\(C_{44}\) (GPa) | 82.0 | 80.7 | 83.7 | 75.9 (7.44) | 73.9 (8.43) | 74.3 (11.23) | 95 | 71.7 | 79.653 |
Bulk modulus (GPa) | 215.3 | 204.8 | 205.1 | 219.5 (1.95) | 199.0 (2.83) | 205.4 (0.15) | 193 | 193.0 | 193.053 |
\(195.0\pm 2\)54 | |||||||||
\(198.0\pm 2\)55 | |||||||||
Shear modulus (GPa) | 98.0 | 96.6 | 100.0 | 90.0 (8.16) | 91.1 (5.69) | 87.7 ( 12.30) | 107.9 | 88.1 | 95.6–100.653 |
\(103\pm 2\)56 | |||||||||
